| SpectraBase Compound ID | I4fgoM4MKG6 |
|---|---|
| InChI | InChI=1S/C15H19ClO5/c1-2-3-6-9-20-14(17)10-19-11-15(18)21-13-8-5-4-7-12(13)16/h4-5,7-8H,2-3,6,9-11H2,1H3 |
| InChIKey | PKKVYLNSNKWTQN-UHFFFAOYSA-N |
| Mol Weight | 314.77 g/mol |
| Molecular Formula | C15H19ClO5 |
| Exact Mass | 314.092101 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JTKSfYEEsJO |
|---|---|
| Name | Diglycolic acid, 2-chlorophenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.092101407 u |
| Formula | C15H19ClO5 |
| InChI | InChI=1S/C15H19ClO5/c1-2-3-6-9-20-14(17)10-19-11-15(18)21-13-8-5-4-7-12(13)16/h4-5,7-8H,2-3,6,9-11H2,1H3 |
| InChIKey | PKKVYLNSNKWTQN-UHFFFAOYSA-N |
| Molecular Weight | 314.765 g/mol |
| SMILES | C(COCC(=O)OCCCCC)(=O)OC1=C(C=CC=C1)Cl |